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IFLAB-ZINC05181997

 MMsINC code: MMs02077893
Type: Neutral
Formula: C16H13ClFN3OS2
SMILES:   Clc1sc(cc1)C(=O)N1CCN(CC1)c1sc2c(n1)c(F)ccc2
InChI:   InChI=1/C16H13ClFN3OS2/c17-13-5-4-12(23-13)15(22)20-6-8-21(9-7-20)16-19-14-10(18)2-1-3-11(14)24-16/h1-5H,6-9H2

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Potential Energy
Epot(MMFF94)=124.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.883 g/mol  logS: -5.72966  SlogP: 4.1127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069254  Sterimol/B1: 3.29161  Sterimol/B2: 4.17916  Sterimol/B3: 4.18752
  Sterimol/B4: 5.63977  Sterimol/L: 17.4095 
 
 Surface and Volume Properties
  Accessible surface: 576.462  Positive charged surface: 276.834  Negative charged surface: 299.628  Volume: 312.625
  Hydrophobic surface: 509.741  Hydrophilic surface: 66.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.